GENERAL INFO

Title: 000123544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -541.357773822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6993 -1.7616 0.3205 1.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6553 -82.7108 -79.2018 -4.2408 1.0138 6.3390

JOB |

Energies

Energy Value Units
SCF Done: -541.357758640 Eh
Zero-point correction 0.249895 Eh
Thermal correction to Energy 0.261963 Eh
Thermal correction to Enthalpy 0.262907 Eh
Thermal correction to Gibbs Free Energy 0.211574 Eh
Sum of electronic and zero-point Energies -541.107864 Eh
Sum of electronic and thermal Energies -541.095796 Eh
Sum of electronic and thermal Enthalpies -541.094852 Eh
Sum of electronic and thermal Free Energies -541.146184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6473 -1.7665 -0.3939 1.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2154 -82.2695 -79.6625 3.5545 0.8157 -6.4174

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